1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide

C26H30ClN7O3 — CID 118419512

IUPAC1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
SMILESCN1CCN(CCCNC(=O)c2c(C(N)=O)ncn2-c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C26H30ClN7O3/c1-32-13-15-33(16-14-32)12-4-11-29-26(37)23-22(24(28)35)30-17-34(23)19-9-7-18(8-10-19)31-25(36)20-5-2-3-6-21(20)27/h2-3,5-10,17H,4,11-16H2,1H3,(H2,28,35)(H,29,37)(H,31,36)
InChIKeyQALPHEXUUBYECY-UHFFFAOYSA-N
MW524.03 g/mol
LogP2.24
Rot. Bonds9

About 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide

1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide (PubChem CID 118419512) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
PubChem CID118419512
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
SMILESCN1CCN(CCCNC(=O)c2c(C(N)=O)ncn2-c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C26H30ClN7O3/c1-32-13-15-33(16-14-32)12-4-11-29-26(37)23-22(24(28)35)30-17-34(23)19-9-7-18(8-10-19)31-25(36)20-5-2-3-6-21(20)27/h2-3,5-10,17H,4,11-16H2,1H3,(H2,28,35)(H,29,37)(H,31,36)
InChIKeyQALPHEXUUBYECY-UHFFFAOYSA-N
XLogP2.24
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-chlorobenzoyl)amino]phenyl]imidazole-4,5-dicarboxamide
CID 118419330
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide
CID 118419417
4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419131
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide
CID 118419493
1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
CID 118419619
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide
CID 118419394
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
1-[4-[(2-chloro-3-methoxybenzoyl)amino]phenyl]-4-N-ethylimidazole-4,5-dicarboxamide
CID 118419406
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide
CID 118419024
1-[6-[(2-chlorobenzoyl)amino]-3-pyridinyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419686
1-[4-[(4-chloropyridine-3-carbonyl)amino]phenyl]-4-N-ethylimidazole-4,5-dicarboxamide
CID 118419378
1-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(3-methylbutyl)-2-oxopyridine-3-carboxamide
CID 53011449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide (CID 118419512) is 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide is CN1CCN(CCCNC(=O)c2c(C(N)=O)ncn2-c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The InChIKey is QALPHEXUUBYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c1-32-13-15-33(16-14-32)12-4-11-29-26(37)23-22(24(28)35)30-17-34(23)19-9-7-18(8-10-19)31-25(36)20-5-2-3-6-21(20)27/h2-3,5-10,17H,4,11-16H2,1H3,(H2,28,35)(H,29,37)(H,31,36).
What are the key properties of 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide has a molecular weight of 524.03 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).